Axel D. Becke
#30,677
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German chemist
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Chemistry
Axel D. Becke's Degrees
- PhD Theoretical Chemistry University of Calgary
- Bachelors Chemistry University of Calgary
Why Is Axel D. Becke Influential?
(Suggest an Edit or Addition)According to Wikipedia, Axel Dieter Becke is a physical chemist and Professor of Chemistry at Dalhousie University, Canada. He is a leading researcher in the application of density functional theory to molecules. Early life Becke was born in Esslingen, Germany. He graduated with a B.Sc. from Queen's University. He completed his M.Sc. and Ph.D. from McMaster University.
Axel D. Becke's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Density-functional thermochemistry. III. The role of exact exchange (1993) (74926)
- A New Mixing of Hartree-Fock and Local Density-Functional Theories (1993) (11871)
- A Simple Measure of Electron Localization in Atomic and Molecular-Systems (1990) (4378)
- Density-functional thermochemistry. (1996) (3407)
- A multicenter numerical integration scheme for polyatomic molecules (1988) (2087)
- Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing (1996) (2029)
- Density-functional thermochemistry. I. The effect of the exchange-only gradient correction (1992) (1841)
- Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals (1997) (1439)
- Density-functional thermochemistry. II: The effect of the Perdew-Wang generalized-gradient correlation correction (1992) (1234)
- Density Functional Calculations of Molecular Bond Energies (1986) (1157)
- A simple effective potential for exchange. (2006) (1098)
- Perspective: Fifty years of density-functional theory in chemical physics. (2014) (1028)
- A density-functional model of the dispersion interaction. (2005) (983)
- A post-Hartree-Fock model of intermolecular interactions: inclusion of higher-order corrections. (2006) (755)
- Correlation energy of an inhomogeneous electron gas: A coordinate‐space model (1988) (699)
- A post-Hartree-Fock model of intermolecular interactions. (2005) (646)
- Optimized density functionals from the extended G2 test set (1998) (574)
- A New Look at Electron Localization (1991) (471)
- Exchange-hole dipole moment and the dispersion interaction. (2005) (448)
- A density-functional study of van der Waals forces: rare gas diatomics. (1995) (386)
- Chemical content of the kinetic energy density (2000) (379)
- Exchange-hole dipole moment and the dispersion interaction revisited. (2007) (377)
- On the large‐gradient behavior of the density functional exchange energy (1986) (246)
- A new inhomogeneity parameter in density-functional theory (1998) (243)
- Hartree–Fock exchange energy of an inhomogeneous electron gas (1983) (222)
- Real-space post-Hartree-Fock correlation models. (2005) (209)
- A real-space model of nondynamical correlation (2003) (180)
- A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. (2007) (164)
- Exchange-hole dipole moment and the dispersion interaction: high-order dispersion coefficients. (2006) (158)
- Basis‐set‐free local density‐functional calculations of geometries of polyatomic molecules (1993) (148)
- Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes. (2009) (141)
- van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes (2010) (140)
- Evaluation of 〈S2〉 in restricted, unrestricted Hartree–Fock, and density functional based theories (1995) (140)
- Density functionals for static, dynamical, and strong correlation. (2013) (135)
- Numerical solution of Poisson’s equation in polyatomic molecules (1988) (135)
- Numerical solution of Schrödinger’s equation in polyatomic molecules (1990) (130)
- Simulation of delocalized exchange by local density functionals (2000) (129)
- Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics. (2009) (127)
- Numerical Hartree-Fock-Slater Calculations on Diatomic Molecules (1982) (115)
- Automatic numerical integration techniques for polyatomic molecules (1994) (103)
- Two functions of the density matrix and their relation to the chemical bond (2002) (99)
- Theoretical study on the relative strengths of the metal-hydrogen and metal-methyl bonds in complexes of middle to late transition metals. (1987) (86)
- Extension of the local-spin-density exchange-correlation approximation to multiplet states (1995) (84)
- Thermochemical tests of a kinetic-energy dependent exchange-correlation approximation (1994) (81)
- Exploring the limits of gradient corrections in density functional theory (1999) (79)
- Current density in exchange-correlation functionals: Application to atomic states (2002) (72)
- Density functionals from the extended G2 test set: Second-order gradient corrections (1998) (59)
- Local exchange-correlation approximations and first-row molecular dissociation energies (1985) (59)
- Cr2 in density-functional theory: approximate spin projection (1995) (58)
- Van der Waals interactions from the exchange hole dipole moment: Application to bio-organic benchmark systems (2006) (48)
- Current-density dependent exchange- correlation functionals (1996) (45)
- Communication: DFT treatment of strong correlation in 3d transition-metal diatomics. (2017) (40)
- Exchange-correlation approximations in density-functional theory. (1995) (39)
- A theoretical study on the strength of multiple metal-metal bonds in binuclear complexes and transition-metal dimers by a non-local density functional method (1987) (37)
- Local Density-Functional Polarizabilities and Hyperpolarizabilities at the Basis-Set Limit (1996) (37)
- A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks. (2008) (36)
- Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals. (2018) (35)
- Reaction barrier heights from an exact-exchange-based density-functional correlation model. (2005) (33)
- Density functionals and transition-metal atoms. (2007) (29)
- Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols (2019) (29)
- Atomic volumes and polarizabilities in density-functional theory. (2012) (29)
- Communication: Calibration of a strong-correlation density functional on transition-metal atoms. (2013) (28)
- Numerical Hartree-Fock-Slater Calculations on Diatomic-Molecules - Addendum (1983) (27)
- Vertical excitation energies from the adiabatic connection. (2016) (26)
- Basis‐set‐free density‐functional quantum chemistry (2009) (23)
- Nonempirical density-functional theory for van der Waals interactions (2010) (23)
- Communication: Two-determinant mixing with a strong-correlation density functional. (2013) (22)
- Tests of an exact-exchange-based density-functional theory on transition-metal complexes (2009) (21)
- Singlet-triplet splittings from the virial theorem and single-particle excitation energies. (2018) (17)
- Communication: Correct charge transfer in CT complexes from the Becke'05 density functional. (2018) (15)
- Interrogating the Becke'05 density functional for non-locality information. (2017) (14)
- Density Functional Theories in Quantum-Chemistry - Beyond the Local Density Approximation (1989) (13)
- Assessment of the PW86+PBE+XDM density functional on van der Waals complexes at non-equilibrium geometries. (2012) (13)
- Communication: Becke's virial exciton model gives accurate charge-transfer excitation energies. (2018) (11)
- Communication: Optical gap in polyacetylene from a simple quantum chemistry exciton model. (2018) (10)
- Density-functional theory vs density-functional fits. (2022) (7)
- Excited-state surfaces of ethylene from the B13 strong-correlation density functional (2015) (6)
- A density-functional approximation for relativistic kinetic energy. (2009) (6)
- Density Functionals: Thermochemistry (2015) (6)
- Least square fits with normalization parameters and linear constraints (1977) (4)
- Density-functional description of alkalides: introducing the alkalide state. (2018) (3)
- Fractional Kohn–Sham Occupancies from a Strong-Correlation Density Functional (2014) (3)
- Theoretical investigation of polymorph- and coformer-dependent photoluminescence in molecular crystals (2021) (2)
- Density-functional theory vs density-functional fits: The best of both. (2022) (1)
- Computational modeling of piezochromism in molecular crystals. (2020) (1)
- Dependence of the virial exciton model on basis set and exact-exchange fraction. (2019) (1)
- A note on least squares fitting with normalization parameters (1979) (0)
- Density-functional model of strong correlation (2011) (0)
- Challenges in density-functional theory. (1999) (0)
- Van der Waals Interactions in Density-Functional Theory. (2009) (0)
- A Nonempirical density functional for covalent and noncovalent chemistry (2010) (0)
- A new look at electron localization. ; Section Title: General Physical Chemistry (2013) (0)
- Van der Waals interactions from the exchange hole dipole moment. (2006) (0)
- Kohn-Sham density-functional approach to strong correlations. (2012) (0)
- Nonempirical density functional for covalent and noncovalent interactions. (2010) (0)
- Strong Correlation in Density-Functional Theory (2014) (0)
- Numerical Hartree-Fock Calculations on Diatomic Molecules. (1981) (0)
- Axel D. Becke (Draft Profile) (2013) (0)
- DFT: New methodologies, functionals, and interpretative tools. (2000) (0)
- The evolution of gradient corrections in density-functional theory. (1998) (0)
- A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database. (2023) (0)
- Nondynamical correlation in Density-Functional Theory. (2002) (0)
- Density-functional theory: Where do we go from here?. (1997) (0)
- A Theoretical Study on the Relative Strengths of the Metal-Hydrogen and Metal-Methyl Bonds in Complexes of Middle to Late Transition Metals (1987) (0)
- Post-Hartree-Fock Correlation Models (2006) (0)
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